4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde

C19H21N3O2 — CID 138618068

IUPAC4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1
InChIInChI=1S/C19H21N3O2/c1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,21)
InChIKeyVCXVQEHLRVFPNU-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.37
Rot. Bonds7

About 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde

4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde (PubChem CID 138618068) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde
PubChem CID138618068
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1
InChIInChI=1S/C19H21N3O2/c1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,21)
InChIKeyVCXVQEHLRVFPNU-UHFFFAOYSA-N
XLogP3.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde?
The IUPAC name of 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde (CID 138618068) is 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde.
What is the SMILES notation for 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde?
The canonical SMILES for 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde is CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.
What is the InChIKey of 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde?
The InChIKey is VCXVQEHLRVFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde?
4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde has a molecular weight of 323.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde is sourced from PubChem (CID 138618068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).